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Deuterium-induced isotope effects on the (13) C chemical shifts of α-d-glucose pentaacetate.
MedLine Citation:
PMID:  23315885     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
1,2,3,4,6-Penta-O-acetyl-α-d-glucopyranose and the corresponding [1-(2) H], [2-(2) H], [3-(2) H], [4-(2) H], [5-(2) H], and [6,6-(2) H(2) ]-labeled compounds were prepared for measuring deuterium/hydrogen-induced effects on (13) C chemical shift (n) Δ (DHIECS) values. A conformational analysis of the nondeuterated compound was achieved using density functional theory (DFT) molecular models that allowed calculation of several structural properties as well as Boltzmann-averaged (13) C NMR chemical shifts by using the gauge-including atomic orbital method. It was found that the DFT-calculated C-H bond lengths correlate with (1) Δ DHIECS. Copyright © 2013 John Wiley & Sons, Ltd.
Authors:
Nury Pérez-Hernández; Celina Alvarez-Cisneros; Carlos M Cerda-García-Rojas; Martha S Morales-Ríos; Pedro Joseph-Nathan
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-14
Journal Detail:
Title:  Magnetic resonance in chemistry : MRC     Volume:  -     ISSN:  1097-458X     ISO Abbreviation:  Magn Reson Chem     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-14     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9882600     Medline TA:  Magn Reson Chem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2013 John Wiley & Sons, Ltd.
Affiliation:
Programa Institucional de Biomedicina Molecular, Escuela Nacional de Medicina y Homeopatía, Instituto Politécnico Nacional, México, D. F., 07320, Mexico.
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